Chemical Components in the PDB

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BH8 : Summary

Code

BH8

One-letter code

X

Molecule name

hydrogen [(1S)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate

Systematic names

ProgramVersionName
ACDLabs 12.01 hydrogen [(1S)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate
OpenEye OEToolkits 1.7.6 [2-(3-decylimidazol-3-ium-1-yl)-1-phosphono-ethyl]-oxidanyl-phosphinate

Formula

C15 H30 N2 O6 P2

Formal charge

0

Molecular weight

396.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-]P(=O)(O)C(P(=O)(O)O)Cn1cc[n+](c1)CCCCCCCCCC
SMILES CACTVS 3.370 CCCCCCCCCC[n+]1ccn(C[CH]([P](O)(O)=O)[P](O)([O-])=O)c1
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCC[n+]1ccn(c1)CC(P(=O)(O)O)P(=O)(O)[O-]
Canonical SMILES CACTVS 3.370 CCCCCCCCCC[n+]1ccn(C[C@H]([P](O)(O)=O)[P](O)([O-])=O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCC[n+]1ccn(c1)CC(P(=O)(O)O)P(=O)(O)[O-]

IUPAC InChI

InChI=1S/C15H30N2O6P2/c1-2-3-4-5-6-7-8-9-10-16-11-12-17(14-16)13-15(24(18,19)20)25(21,22)23/h11-12,14-15H,2-10,13H2,1H3,(H3-,18,19,20,21,22,23)

IUPAC InChI key

GYTSEUQBLYSXFG-UHFFFAOYSA-N
BH8

wwPDB Information

Atom count

55 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-14

Last modified at

2014-06-13

Status

Released

Obsoleted

Not Assigned